Information card for entry 2003049

Structure parameters

• Chemical name: 2,4-diisopropyl-1-{4'-(S)-phenylalaninocarbonylphenyl}-2,2-dimethyl- 1,2-dihydrobenzocyclobuten-1-ol Methyl Ester
• Formula: C33 H39 N O4
• Calculated formula: C33 H39 N O4
• SMILES: O[C@@]1(c2c(cc(cc2C1(C)C)C(C)C)C(C)C)c1ccc(cc1)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Title of publication: Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester
• Authors of publication: Hosomi, H.; Ito, Y.; Ohba, S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 907 - 911
• a: 11.525 ± 0.009 Å
• b: 28.238 ± 0.011 Å
• c: 9.317 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3032 ± 4 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.066
• Goodness-of-fit parameter for significantly intense reflections: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes